3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C24H31N7O5 — CID 134182154

About 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 134182154) has the molecular formula C24H31N7O5 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 134182154
• Molecular Formula: C24H31N7O5
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.24
• IUPAC Name: 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• SMILES: COC[C@@H](C)Oc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3O)c(C=O)n2)ncc1C#N
• InChI: InChI=1S/C24H31N7O5/c1-16(15-35-4)36-20-9-21(26-11-18(20)10-25)28-24(34)30(3)22-6-5-17(19(14-32)27-22)12-31-8-7-29(2)13-23(31)33/h5-6,9,11,14,16,23,33H,7-8,12-13,15H2,1-4H3,(H,26,28,34)/t16-,23?/m1/s1
• InChIKey: QDOMUHWKKJQBBC-ADRQNKRLSA-N
• XLogP: 1.31
• TPSA: 144.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The IUPAC name of 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 134182154) is 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

What is the SMILES notation for 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The canonical SMILES for 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is COC[C@@H](C)Oc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3O)c(C=O)n2)ncc1C#N.

What is the InChIKey of 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The InChIKey is QDOMUHWKKJQBBC-ADRQNKRLSA-N. The full InChI is InChI=1S/C24H31N7O5/c1-16(15-35-4)36-20-9-21(26-11-18(20)10-25)28-24(34)30(3)22-6-5-17(19(14-32)27-22)12-31-8-7-29(2)13-23(31)33/h5-6,9,11,14,16,23,33H,7-8,12-13,15H2,1-4H3,(H,26,28,34)/t16-,23?/m1/s1.

What are the key properties of 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 497.56 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 134182154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).